ChemSpider 2D Image | 2-[(2-Cyanophenyl)sulfonyl]-N-(4-methoxyphenyl)benzamide | C21H16N2O4S

2-[(2-Cyanophenyl)sulfonyl]-N-(4-methoxyphenyl)benzamide

  • Molecular FormulaC21H16N2O4S
  • Average mass392.428 Da
  • Monoisotopic mass392.083069 Da
  • ChemSpider ID1213540

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(2-Cyanophenyl)sulfonyl]-N-(4-methoxyphenyl)benzamide [ACD/IUPAC Name]
2-[(2-Cyanophényl)sulfonyl]-N-(4-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
2-[(2-Cyanphenyl)sulfonyl]-N-(4-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
Benzamide, 2-[(2-cyanophenyl)sulfonyl]-N-(4-methoxyphenyl)- [ACD/Index Name]
2-((2-CYANOPHENYL)SULFONYL)-N-(4-METHOXYPHENYL)BENZENECARBOXAMIDE
2-(2-cyanobenzenesulfonyl)-N-(4-methoxyphenyl)benzamide
2-[(2-cyanophenyl)sulfonyl]-N-(4-methoxyphenyl)benzenecarboxamide
477885-81-7 [RN]
MFCD00794419 [MDL number]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet1_002198 [DBID]
ZINC01382446 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 572.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.2±28.7 °C
    Index of Refraction: 1.664
    Molar Refractivity: 104.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.57
    ACD/KOC (pH 5.5): 492.94
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.57
    ACD/KOC (pH 7.4): 492.93
    Polar Surface Area: 105 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 68.5±5.0 dyne/cm
    Molar Volume: 281.2±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-014  (Modified Grain method)
    Subcooled liquid VP: 2.94E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.696
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026837 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.974E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -14.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2098
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1372  (months      )
   Biowin4 (Primary Survey Model) :   3.4989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0372
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7785
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.92E-009 Pa (2.94E-011 mm Hg)
  Log Koa (Koawin est  ): 17.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  765 
       Octanol/air (Koa) model:  1.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5324 E-12 cm3/molecule-sec
      Half-Life =     0.853 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2803
      Log Koc:  3.448 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.565 (BCF = 36.74)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.591E+013  hours   (1.496E+012 days)
    Half-Life from Model Lake : 3.917E+014  hours   (1.632E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.28e-006       20.5         1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.24            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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